methyl (E)-2-chloro-3-methylhept-2-enoate

C9H15ClO2 — CID 6423319

IUPACmethyl (E)-2-chloro-3-methylhept-2-enoate
SMILESCCCC/C(C)=C(/Cl)C(=O)OC
InChIInChI=1S/C9H15ClO2/c1-4-5-6-7(2)8(10)9(11)12-3/h4-6H2,1-3H3/b8-7+
InChIKeyNDTWVJPMSMUKRI-BQYQJAHWSA-N
MW190.67 g/mol
LogP2.86
Rot. Bonds4

About methyl (E)-2-chloro-3-methylhept-2-enoate

methyl (E)-2-chloro-3-methylhept-2-enoate (PubChem CID 6423319) has the molecular formula C9H15ClO2 and a molecular weight of 190.67 g/mol. Its IUPAC name is methyl (E)-2-chloro-3-methylhept-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-chloro-3-methylhept-2-enoate
PubChem CID6423319
Molecular FormulaC9H15ClO2
Molecular Weight190.67 g/mol
Exact Mass190.08
IUPAC Namemethyl (E)-2-chloro-3-methylhept-2-enoate
SMILESCCCC/C(C)=C(/Cl)C(=O)OC
InChIInChI=1S/C9H15ClO2/c1-4-5-6-7(2)8(10)9(11)12-3/h4-6H2,1-3H3/b8-7+
InChIKeyNDTWVJPMSMUKRI-BQYQJAHWSA-N
XLogP2.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.67
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2Z)-2-chloro-2-spiro[2.2]pentan-2-ylideneacetate
CID 11041189
methyl (Z)-2-chlorohept-2-enoate
CID 14470395
methyl (2E)-2-chloro-2-spiro[2.2]pentan-2-ylideneacetate
CID 14958496
Methyl 2-chloro-3-ethylpent-2-enoate
CID 19898055
dimethyl (Z)-2-chloro-3-ethylbut-2-enedioate
CID 20502830
methyl (E)-2-chloro-3-methyloct-2-enoate
CID 23544875
Dimethyl 2-chloro-3-ethylbut-2-enedioate
CID 53986470
Methyl 2-chloro-3-methyloct-2-enoate
CID 74061511
Methyl 2-chloro-3-methylundec-2-enoate
CID 85980825
methyl (Z)-2-chloro-3-methylundec-2-enoate
CID 87935444
Dimethyl (E)-2-chloro-3-ethyl-but-2-enedioate
CID 88732266
Methyl 2-chloro-2-(4-methylcyclohexylidene)acetate
CID 10104326

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-chloro-3-methylhept-2-enoate?
The IUPAC name of methyl (E)-2-chloro-3-methylhept-2-enoate (CID 6423319) is methyl (E)-2-chloro-3-methylhept-2-enoate.
What is the SMILES notation for methyl (E)-2-chloro-3-methylhept-2-enoate?
The canonical SMILES for methyl (E)-2-chloro-3-methylhept-2-enoate is CCCC/C(C)=C(/Cl)C(=O)OC.
What is the InChIKey of methyl (E)-2-chloro-3-methylhept-2-enoate?
The InChIKey is NDTWVJPMSMUKRI-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H15ClO2/c1-4-5-6-7(2)8(10)9(11)12-3/h4-6H2,1-3H3/b8-7+.
What are the key properties of methyl (E)-2-chloro-3-methylhept-2-enoate?
methyl (E)-2-chloro-3-methylhept-2-enoate has a molecular weight of 190.67 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-chloro-3-methylhept-2-enoate is sourced from PubChem (CID 6423319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).